Brian Kelley ff0548a871 RDKit learns how to round grip MOLFile values. ...

This is CTAB form:
“V XXX YYYYYY”

where (XXX is atom index, Y is the value)

2015-01-29 15:44:32 -05:00

..

test_data

Fixes #360

2014-10-25 12:13:01 +02:00

testExecs

initial import

2006-05-06 22:20:08 +00:00

CMakeLists.txt

integrate Roger's bond-perception/assignment code

2013-09-30 05:11:31 +02:00

FileParsers.h

initial version from Jan Holst Jensen

2013-12-23 06:32:46 +01:00

FileParserUtils.h

Fixes #88

2013-08-21 20:45:54 +02:00

ForwardSDMolSupplier.cpp

support skip lines in ctabs;

2012-10-10 10:16:13 +00:00

mol1.cdxml

initial import

2006-05-06 22:20:08 +00:00

Mol2FileParser.cpp

Dictionary access is saniztized and optimized.

2015-01-15 12:23:29 -05:00

mol.py

python3 portability fixes for pandas and the ipython notebook

2014-09-11 23:49:45 +02:00

MolFileParser.cpp

Dictionary access is saniztized and optimized.

2015-01-15 12:23:29 -05:00

MolFileStereochem.cpp

Dictionary access is saniztized and optimized.

2015-01-15 12:23:29 -05:00

MolFileStereochem.h

update copyright statements

2010-09-26 17:04:37 +00:00

MolFileWriter.cpp

RDKit learns how to round grip MOLFile values.

2015-01-29 15:44:32 -05:00

MolSupplier.h

Fixes #392

2014-11-28 06:06:43 +01:00

MolWriters.h

support forcing V3000 writing and kekulization in the SDWriter

2013-12-30 06:58:48 +01:00

PDBParser.cpp

Dictionary access is saniztized and optimized.

2015-01-15 12:23:29 -05:00

PDBSupplier.cpp

mv PDBSupplier.h code to MolSupplier.h

2013-09-29 15:54:16 +02:00

PDBWriter.cpp

Dictionary access is saniztized and optimized.

2015-01-15 12:23:29 -05:00

ProximityBonds.cpp

Fixes #194

2014-01-15 03:19:26 -05:00

ProximityBonds.h

Fixes #194

2014-01-15 03:19:26 -05:00

SDMolSupplier.cpp

Fixes #392

2014-11-28 06:06:43 +01:00

SDWriter.cpp

Dictionary access is saniztized and optimized.

2015-01-15 12:23:29 -05:00

SmilesMolSupplier.cpp

Dictionary access is saniztized and optimized.

2015-01-15 12:23:29 -05:00

SmilesWriter.cpp

Dictionary access is saniztized and optimized.

2015-01-15 12:23:29 -05:00

TDTMolSupplier.cpp

Dictionary access is saniztized and optimized.

2015-01-15 12:23:29 -05:00

TDTWriter.cpp

Dictionary access is saniztized and optimized.

2015-01-15 12:23:29 -05:00

test1.cpp

Dictionary access is saniztized and optimized.

2015-01-15 12:23:29 -05:00

test_list.py

now all tests pass here as well

2009-02-03 05:26:10 +00:00

testMol2ToMol.cpp

Removed some superfluous changes (was including SmilesParse for

2013-10-05 11:16:28 +01:00

testMolSupplier.cpp

Dictionary access is saniztized and optimized.

2015-01-15 12:23:29 -05:00

testMolWriter.cpp

Dictionary access is saniztized and optimized.

2015-01-15 12:23:29 -05:00

testTpls.cpp

Dictionary access is saniztized and optimized.

2015-01-15 12:23:29 -05:00

TplFileParser.cpp

Dictionary access is saniztized and optimized.

2015-01-15 12:23:29 -05:00

TplFileWriter.cpp

Dictionary access is saniztized and optimized.

2015-01-15 12:23:29 -05:00